data_ZA5
# 
_chem_comp.id                                    ZA5 
_chem_comp.name                                  "[(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 B F2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2010-12-15 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        231.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZA5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2Y2K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ZA5 F15  F15  F 0  1 N N N N N N -9.645  6.047  6.697  2.130  -2.350 -0.082 F15  ZA5 1  
ZA5 C14  C14  C 0  1 Y N N N N N -9.921  7.209  6.069  2.405  -1.027 -0.105 C14  ZA5 2  
ZA5 C13  C13  C 0  1 Y N N N N N -10.539 7.285  4.812  3.688  -0.590 -0.374 C13  ZA5 3  
ZA5 C12  C12  C 0  1 Y N N N N N -10.819 8.522  4.192  3.972  0.763  -0.398 C12  ZA5 4  
ZA5 C11  C11  C 0  1 Y N N N N N -10.496 9.696  4.855  2.975  1.691  -0.154 C11  ZA5 5  
ZA5 C8   C8   C 0  1 Y N N N N N -9.881  9.633  6.118  1.686  1.272  0.116  C8   ZA5 6  
ZA5 F9   F9   F 0  1 N N N N N N -9.569  10.779 6.764  0.714  2.179  0.354  F9   ZA5 7  
ZA5 C7   C7   C 0  1 Y N N N N N -9.648  8.391  6.744  1.390  -0.095 0.137  C7   ZA5 8  
ZA5 C5   C5   C 0  1 N N N N N N -8.891  8.261  8.067  0.015  -0.552 0.419  C5   ZA5 9  
ZA5 O6   O6   O 0  1 N N N N N N -7.928  7.524  8.049  -0.331 -0.768 1.565  O6   ZA5 10 
ZA5 N4   N4   N 0  1 N N N N N N -9.376  8.945  9.174  -0.856 -0.730 -0.593 N4   ZA5 11 
ZA5 C3   C3   C 0  1 N N N N N N -8.743  8.991  10.397 -2.221 -1.184 -0.313 C3   ZA5 12 
ZA5 B    B    B -1 1 N N N N N N -9.015  10.371 11.105 -3.191 0.081  -0.206 B    ZA5 13 
ZA5 O1   O1   O 0  1 N N N N N N -8.858  11.582 10.165 -3.173 0.771  -1.386 O1   ZA5 14 
ZA5 O2   O2   O 0  1 N N N N N N -8.164  10.520 12.376 -4.464 -0.343 0.055  O2   ZA5 15 
ZA5 OXT  OXT  O 0  1 N Y N N N N -10.466 10.226 11.581 -2.765 0.896  0.805  OXT  ZA5 16 
ZA5 H13  H13  H 0  1 N N N N N N -10.808 6.371  4.304  4.472  -1.308 -0.565 H13  ZA5 17 
ZA5 H12  H12  H 0  1 N N N N N N -11.278 8.553  3.215  4.977  1.098  -0.608 H12  ZA5 18 
ZA5 H11  H11  H 0  1 N N N N N N -10.715 10.653 4.404  3.205  2.746  -0.174 H11  ZA5 19 
ZA5 H4   H4   H 0  1 N N N N N N -10.242 9.436  9.077  -0.580 -0.558 -1.507 H4   ZA5 20 
ZA5 H31C H31C H 0  0 N N N N N N -9.125  8.178  11.032 -2.560 -1.834 -1.119 H31C ZA5 21 
ZA5 H32C H32C H 0  0 N N N N N N -7.660  8.876  10.243 -2.235 -1.734 0.628  H32C ZA5 22 
ZA5 H1   H1   H 0  1 N N N N N N -8.826  12.380 10.679 -2.299 1.102  -1.635 H1   ZA5 23 
ZA5 H2   H2   H 0  1 N N N N N N -7.244  10.551 12.140 -4.552 -0.840 0.880  H2   ZA5 24 
ZA5 HXT  HXT  H 0  1 N N N N N N -10.487 10.196 12.530 -3.309 1.687  0.928  HXT  ZA5 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ZA5 F15 C14  SING N N 1  
ZA5 C14 C13  SING Y N 2  
ZA5 C14 C7   DOUB Y N 3  
ZA5 C13 C12  DOUB Y N 4  
ZA5 C12 C11  SING Y N 5  
ZA5 C11 C8   DOUB Y N 6  
ZA5 C8  F9   SING N N 7  
ZA5 C8  C7   SING Y N 8  
ZA5 C7  C5   SING N N 9  
ZA5 C5  O6   DOUB N N 10 
ZA5 C5  N4   SING N N 11 
ZA5 N4  C3   SING N N 12 
ZA5 C3  B    SING N N 13 
ZA5 B   O1   SING N N 14 
ZA5 B   O2   SING N N 15 
ZA5 B   OXT  SING N N 16 
ZA5 C13 H13  SING N N 17 
ZA5 C12 H12  SING N N 18 
ZA5 C11 H11  SING N N 19 
ZA5 N4  H4   SING N N 20 
ZA5 C3  H31C SING N N 21 
ZA5 C3  H32C SING N N 22 
ZA5 O1  H1   SING N N 23 
ZA5 O2  H2   SING N N 24 
ZA5 OXT HXT  SING N N 25 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ZA5 SMILES_CANONICAL CACTVS               3.352 "O[B-](O)(O)CNC(=O)c1c(F)cccc1F"                                                              
ZA5 SMILES           CACTVS               3.352 "O[B-](O)(O)CNC(=O)c1c(F)cccc1F"                                                              
ZA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1c(cccc1F)F)(O)(O)O"                                                            
ZA5 SMILES           "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1c(cccc1F)F)(O)(O)O"                                                            
ZA5 InChI            InChI                1.03  "InChI=1S/C8H9BF2NO4/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14,15)16/h1-3,14-16H,4H2,(H,12,13)/q-1" 
ZA5 InChIKey         InChI                1.03  WTOJBPXTZMRWEB-UHFFFAOYSA-N                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           ZA5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "[(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZA5 "Create component"     2010-12-15 EBI  
ZA5 "Modify aromatic_flag" 2011-06-04 RCSB 
ZA5 "Modify descriptor"    2011-06-04 RCSB 
ZA5 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZA5 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
